2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol

C18H20O6 — CID 123744065

IUPAC2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
SMILESCOc1cc(O)c(C=Cc2cc(CO)c(CO)c(OC)c2)cc1O
InChIInChI=1S/C18H20O6/c1-23-17-6-11(5-13(9-19)14(17)10-20)3-4-12-7-16(22)18(24-2)8-15(12)21/h3-8,19-22H,9-10H2,1-2H3
InChIKeyUTQSOWAZLJJOIC-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol

2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol (PubChem CID 123744065) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol.

Molecular Properties

Compound Name2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
PubChem CID123744065
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
SMILESCOc1cc(O)c(C=Cc2cc(CO)c(CO)c(OC)c2)cc1O
InChIInChI=1S/C18H20O6/c1-23-17-6-11(5-13(9-19)14(17)10-20)3-4-12-7-16(22)18(24-2)8-15(12)21/h3-8,19-22H,9-10H2,1-2H3
InChIKeyUTQSOWAZLJJOIC-UHFFFAOYSA-N
XLogP2.27
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
CID 89014921
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
2-(hydroxymethyl)-4-[2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]phenol
CID 123931349
3-[(Z)-2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenol
CID 89269608

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol?
The IUPAC name of 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol (CID 123744065) is 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol.
What is the SMILES notation for 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol?
The canonical SMILES for 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol is COc1cc(O)c(C=Cc2cc(CO)c(CO)c(OC)c2)cc1O.
What is the InChIKey of 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol?
The InChIKey is UTQSOWAZLJJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-23-17-6-11(5-13(9-19)14(17)10-20)3-4-12-7-16(22)18(24-2)8-15(12)21/h3-8,19-22H,9-10H2,1-2H3.
What are the key properties of 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol?
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol has a molecular weight of 332.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol is sourced from PubChem (CID 123744065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).